ISDA: 5WS1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 7U9

IUPAC Name: 2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1nc2ccccc2[nH]1)N1CCCC1

InChI: InChI=1S/C12H13N3O/c16-12(15-7-3-4-8-15)11-13-9-5-1-2-6-10(9)14-11/h1-2,5-6H,3-4,7-8H2,(H,13,14)

InChI Key: UJGMVHQUZLHWQO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H15 N5 O2

Molecular weight: 273.291

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	2-[(3~{R})-3-azanylpyrrolidin-1-yl]carbonyl-1~{H}-benzimidazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C13H15N5O2/c14-7-4-5-18(6-7)13(20)12-16-9-3-1-2-8(11(15)19)10(9)17-12/h1-3,7H,4-6,14H2,(H2,15,19)(H,16,17)/t7-/m1/s1
InChIKey	InChI	1.03	WHEDMAICUFWICE-SSDOTTSWSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3n2
SMILES	CACTVS	3.385	N[CH]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(c2c(c1)[nH]c(n2)C(=O)N3CC[C@H](C3)N)C(=O)N
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c2c(c1)[nH]c(n2)C(=O)N3CCC(C3)N)C(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	124037119
ZINC	ZINC000584905462